Edge Chemistry Effects on the Structural, Electronic, and Electric Response Properties of Boron Nitride Quantum Dots

The effects of edge hydrogenation and hydroxylation on the relative stability and electronic properties of hexagonal boron nitride quantum dots (h-BNQDs) are investigated. Zigzag edge hydroxylation is found to result in considerable energetic stabilization of h-BNQDs as well as a reduction of their electronic gap with respect to their hydrogenated counterparts. The application of an external in-plane electric field leads to a monotonous decrease of the gap. When compared to their edge-hydrogenated counterparts, significantly lower field intensities are required to achieve full gap closure of the zigzag edge hydroxylated h-BNQDs. These results indicate that edge chemistry may provide a viable route for the design of stable and robust electronic devices based on nanoscale hexagonal boron-nitride systems.